My overall objectives are to discover, test and apply correct theoretical principles governing molecular electronic structure. Employed are calculations solving the Schrodinger equation, formal analysis based on the equation, the corresponding techniques of density functional theory, and experimental spectroscopic and other data. In this specific project, the focus is the problem of elucidating the qualitative and quantitative factors essential for understanding changes of energy accompanying changes of molecular conformation, especially molecular vibrations far from equilibrium. The discovery and development of basic concepts is emphasized, with special attention given to the density-functional formulation of concepts such as electronegativity and electronegativity neutralization. Simple and practical schemes are being sought for prediction of molecular properties.